OOPSE/utils/nanoBuilder.hpp

#ifndef __NANOBUILDER_H__
#define __NANOBUILDER_H__

#define DEFAULT 1
#define BUILD_CORE_SHELL 2
#define BUILD_CORE_SHELL_VACANCY 3
#define BUILD_RANDOM_PARTICLE 4
#define BUILD_NMOL_PARTICLE 5


namespace IHATECPP{
  struct Mols
  {
    double pos[3]; // Center of Molecule position
    MoleculeStamp* myStamp;
    int isCore;
    int isShell;
    int isVacancy;
  };
}


// returns 1 if successful, 0 otherwise
class nanoBuilder{

public:
  nanoBuilder(int thisIsRandom, int thisHasVacancies,int thisLatticeType,
                double thisParticleRadius, double thisCoreRadius,
                double thisVacancyFraction,double thisVacancyRadius,
                double thisLatticeSpacing, 
                double solute_x, int &hasError);
  ~nanoBuilder();

  int buildNanoParticle(void);

  
private: 

  //Support Fncs.
  int sanityCheck( void );
  void buildVacancies(void);
  void orientationMunger(double A[3][3]);
  void placeRandom(int totalMol);
  // Builder Fncs
  void buildWithVacancies(double dist, double pos[3]);
  void buildRandomlyMixed(double dist, double pos[3]);
  void buildWithCoreShell(double dist,double pos[3]);
  void buildNmolParticle(double dist, double pos[3]);

  //Logicals
  int isRandom;
  int hasVacancies;
  int latticeType;
  int buildNmol;
  int buildType;
  int coreHasOrientation;
  int shellHasOrientation;

  // Int values
  int nVacancies;
  int nInterface;
  int nCells;
  int nMol;
  int nCoreModelAtoms;  // Number of atoms in Core model
  int nShellModelAtoms; // Number of atoms in Shell model
  int moleculeCount;
  int coreAtomCount;  // Count number of core atoms in system.
  int shellAtomCount; // Count number of shell atoms in system.
  int atomCount;
  int totalMolecules; // Total number of molecules
  int nCoreMolecules; // Total number of core molecules.
  int nShellMolecules; // Total number of shell molecules.
  int maxModelNatoms;
  double particleRadius;
  double coreRadius;
  double vacancyFraction;
  double vacancyRadius;
  double shellRadius;
  double latticeSpacing;
  double soluteX; //Mole fraction for randomly mixed nanoparticle.

  //Vector to store atoms while were building nanoparticle.
  std::vector<IHATECPP::Mols> moleculeVector;
  std::vector<int> vacancyInterface;

  
  IHATECPP::Mols myMol;
  
  MoleculeStamp* coreStamp;
  MoleculeStamp* shellStamp;


};


#endif // __NANOBUILDER_H__
Revision:	589
Committed:	Thu Jul 10 19:53:50 2003 UTC (21 years, 2 months ago) by chuckv
File size:	2325 byte(s)
Log Message:	Added nanoBuilder and a general Lattice builder.
#	User	Rev	Content
1	chuckv	589	#ifndef __NANOBUILDER_H__
2			#define __NANOBUILDER_H__
3
4			#define DEFAULT 1
5			#define BUILD_CORE_SHELL 2
6			#define BUILD_CORE_SHELL_VACANCY 3
7			#define BUILD_RANDOM_PARTICLE 4
8			#define BUILD_NMOL_PARTICLE 5
9
10
11			namespace IHATECPP{
12			struct Mols
13			{
14			double pos[3]; // Center of Molecule position
15			MoleculeStamp* myStamp;
16			int isCore;
17			int isShell;
18			int isVacancy;
19			};
20			}
21
22
23
24			// returns 1 if successful, 0 otherwise
25			class nanoBuilder{
26
27			public:
28			nanoBuilder(int thisIsRandom, int thisHasVacancies,int thisLatticeType,
29			double thisParticleRadius, double thisCoreRadius,
30			double thisVacancyFraction,double thisVacancyRadius,
31			double thisLatticeSpacing,
32			double solute_x, int &hasError);
33			~nanoBuilder();
34
35			int buildNanoParticle(void);
36
37
38			private:
39
40			//Support Fncs.
41			int sanityCheck( void );
42			void buildVacancies(void);
43			void orientationMunger(double A[3][3]);
44			void placeRandom(int totalMol);
45			// Builder Fncs
46			void buildWithVacancies(double dist, double pos[3]);
47			void buildRandomlyMixed(double dist, double pos[3]);
48			void buildWithCoreShell(double dist,double pos[3]);
49			void buildNmolParticle(double dist, double pos[3]);
50
51			//Logicals
52			int isRandom;
53			int hasVacancies;
54			int latticeType;
55			int buildNmol;
56			int buildType;
57			int coreHasOrientation;
58			int shellHasOrientation;
59
60			// Int values
61			int nVacancies;
62			int nInterface;
63			int nCells;
64			int nMol;
65			int nCoreModelAtoms; // Number of atoms in Core model
66			int nShellModelAtoms; // Number of atoms in Shell model
67			int moleculeCount;
68			int coreAtomCount; // Count number of core atoms in system.
69			int shellAtomCount; // Count number of shell atoms in system.
70			int atomCount;
71			int totalMolecules; // Total number of molecules
72			int nCoreMolecules; // Total number of core molecules.
73			int nShellMolecules; // Total number of shell molecules.
74			int maxModelNatoms;
75			double particleRadius;
76			double coreRadius;
77			double vacancyFraction;
78			double vacancyRadius;
79			double shellRadius;
80			double latticeSpacing;
81			double soluteX; //Mole fraction for randomly mixed nanoparticle.
82
83			//Vector to store atoms while were building nanoparticle.
84			std::vector<IHATECPP::Mols> moleculeVector;
85			std::vector<int> vacancyInterface;
86
87
88			IHATECPP::Mols myMol;
89
90			MoleculeStamp* coreStamp;
91			MoleculeStamp* shellStamp;
92
93
94
95
96			};
97
98
99
100			#endif // __NANOBUILDER_H__